1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid

C14H17F2NO2 — CID 82255455

IUPAC1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2NO2/c15-12-2-1-10(9-13(12)16)3-6-17-7-4-11(5-8-17)14(18)19/h1-2,9,11H,3-8H2,(H,18,19)
InChIKeyAAQHTZBVXSZHNS-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.30
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid

1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid (PubChem CID 82255455) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid
PubChem CID82255455
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2NO2/c15-12-2-1-10(9-13(12)16)3-6-17-7-4-11(5-8-17)14(18)19/h1-2,9,11H,3-8H2,(H,18,19)
InChIKeyAAQHTZBVXSZHNS-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid (CID 82255455) is 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid?
The InChIKey is AAQHTZBVXSZHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-12-2-1-10(9-13(12)16)3-6-17-7-4-11(5-8-17)14(18)19/h1-2,9,11H,3-8H2,(H,18,19).
What are the key properties of 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid?
1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid has a molecular weight of 269.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82255455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).